(1R,9R)-11-[(25-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl}-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 191525
• 分子式: C42H48N4O12S2
• 平均质量: 864.98012
• 单一同位素质量: 864.271015
• SMILES: S(=O)(=O)(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)c1cc2c(OCCOCCOc3c(cc(S(=O)(=O)N4C[C@H]5c6n(c(=O)ccc6)C[C@@H](C4)C5)cc3)OCCOCCO2)cc1
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)S(=O)(=O)c1ccc2c(c1)OCCOCCOc1c(OCCOCCO2)ccc(c1)S(=O)(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C42H48N4O12S2/c47-41-5-1-3-35-31-19-29(25-45(35)41)23-43(27-31)59(49,50)33-7-9-37-39(21-33)57-17-13-54-14-18-58-40-22-34(8-10-38(40)56-16-12-53-11-15-55-37)60(51,52)44-24-30-20-32(28-44)36-4-2-6-42(48)46(36)26-30/h1-10,21-22,29-32H,11-20,23-28H2/t29-,30?,31?,32+/m0/s1
• InChIKey: IMVHYSWWBHTDEG-HWOXFOCPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[(25-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]sulfonyl}-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-{25-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-ylsulfonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.0^9,^1^4]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-ylsulfonyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164247435
• PubChem CID: 16397675

理论计算性质

• 质子受体: 12
• 质子供体: 0
• LogD (pH = 5.5): 0.8116211
• LogD (pH = 7.4): 0.8116212
• Log P: 0.8116212
• 摩尔折射率: 224.4902 cm^3
• 极化性: 86.32839 Å^3
• 极化表面积: 170.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds